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ASINEX-ZINC00711792

 MMsINC code: MMs00151816
Type: Neutral
Formula: C28H19ClN4O5
SMILES:   Clc1cc(Oc2cc(NC(=O)c3cc(nc4c3cccc4)-c3ccc(OC)cc3)cc([N+](=O)
[O-])c2)cnc1
InChI:   InChI=1/C28H19ClN4O5/c1-37-21-8-6-17(7-9-21)27-14-25(24-4-2-3-5-26(24)32-27)28(34)31-19-11-20(33(35)36)13-22(12-19)38-23-10-18(29)15-30-16-23/h2-16H,1H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.936 g/mol  logS: -8.43806  SlogP: 6.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993772  Sterimol/B1: 2.26646  Sterimol/B2: 3.97052  Sterimol/B3: 6.71809
  Sterimol/B4: 12.7081  Sterimol/L: 17.0906 
 
 Surface and Volume Properties
  Accessible surface: 805.934  Positive charged surface: 421.078  Negative charged surface: 375.229  Volume: 462.375
  Hydrophobic surface: 650.268  Hydrophilic surface: 155.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.